Table 2.
Summary of data collection and refinement statistics for the WT ICDH1-NADPH-Mn2+ Complex
| X-ray source | Rotating Anode |
| Wavelength (Å) | 1.5418 (Cu anode) |
| Temperature (K) | 100 |
| Resolution Range (Å) | 50.0-2.18 |
| Reflectiona | 45115 (2069) |
| Completeness (%) | 99.0 (92.0) |
| I/σ(I) | 24.04 (3.75) |
| Redundancy | 5.3(4.3) |
| Space group | P212121 |
| Unit cell (Å) | |
| a | 90.14 |
| b | 92.70 |
| c | 102.90 |
| α = β = γ | 90.0° |
| Molecules per a.u. | 2 |
| Refinement statistics | |
| Rwork (%) | 20.74 |
| Rfree (%) | 26.17 |
| Number of atoms | |
| Protein (Chain A) | 3130 |
| Protein (Chain B) | 3130 |
| NADPH (Chain A) | 48 |
| NADPH (Chain B) | 48 |
| Water | 310 |
| r.m.s. deviation | |
| Bond length (Å) | 0.008 |
| Bond angles (°) | 1.282 |
| Average B-factors (Å2) | |
| Overall (Chain A) | 32.45 |
| Protein main chain (Chain A) | 32.54 |
| Protein side chain (Chain A) | 32.35 |
| Overall (Chain B) | 35.96 |
| Protein main chain (Chain B) | 36.02 |
| Protein side chain (Chain B) | 35.89 |
| NADPH (Chain A) | 32.90 |
| NADPH (Chain B) | 39.42 |
| Water (Chain A) | 34.23 |
| Water (Chain B) | 34.68 |
| PDB accession code | 4HCX |
a
values for the highest resolution shell is in parenthesis